N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide

C17H18Br2N2O3S2 — CID 15989578

IUPACN-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H18Br2N2O3S2/c1-11-10-13(18)2-3-14(11)20-17(22)12-6-8-21(9-7-12)26(23,24)16-5-4-15(19)25-16/h2-5,10,12H,6-9H2,1H3,(H,20,22)
InChIKeyRMWUOPFECGIPQY-UHFFFAOYSA-N
MW522.28 g/mol
LogP4.62
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide

N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 15989578) has the molecular formula C17H18Br2N2O3S2 and a molecular weight of 522.28 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
PubChem CID15989578
Molecular FormulaC17H18Br2N2O3S2
Molecular Weight522.28 g/mol
Exact Mass519.91
IUPAC NameN-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H18Br2N2O3S2/c1-11-10-13(18)2-3-14(11)20-17(22)12-6-8-21(9-7-12)26(23,24)16-5-4-15(19)25-16/h2-5,10,12H,6-9H2,1H3,(H,20,22)
InChIKeyRMWUOPFECGIPQY-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide (CID 15989578) is N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide is Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is RMWUOPFECGIPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2O3S2/c1-11-10-13(18)2-3-14(11)20-17(22)12-6-8-21(9-7-12)26(23,24)16-5-4-15(19)25-16/h2-5,10,12H,6-9H2,1H3,(H,20,22).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 522.28 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 15989578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).